methyl (2S,4R)-4-(pyridine-2-carbonylamino)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxylate

C23H33N3O3 — CID 118757313

IUPACmethyl (2S,4R)-4-(pyridine-2-carbonylamino)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccn2)CN1CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C23H33N3O3/c1-16-8-7-11-23(2,3)18(16)10-13-26-15-17(14-20(26)22(28)29-4)25-21(27)19-9-5-6-12-24-19/h5-6,9,12,17,20H,7-8,10-11,13-15H2,1-4H3,(H,25,27)/t17-,20+/m1/s1
InChIKeyYLZFZTPDEJKBOO-XLIONFOSSA-N
MW399.54 g/mol
LogP3.34
Rot. Bonds6

About methyl (2S,4R)-4-(pyridine-2-carbonylamino)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-(pyridine-2-carbonylamino)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxylate (PubChem CID 118757313) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is methyl (2S,4R)-4-(pyridine-2-carbonylamino)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(pyridine-2-carbonylamino)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxylate
PubChem CID118757313
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Namemethyl (2S,4R)-4-(pyridine-2-carbonylamino)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccn2)CN1CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C23H33N3O3/c1-16-8-7-11-23(2,3)18(16)10-13-26-15-17(14-20(26)22(28)29-4)25-21(27)19-9-5-6-12-24-19/h5-6,9,12,17,20H,7-8,10-11,13-15H2,1-4H3,(H,25,27)/t17-,20+/m1/s1
InChIKeyYLZFZTPDEJKBOO-XLIONFOSSA-N
XLogP3.34
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(pyridine-2-carbonylamino)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(pyridine-2-carbonylamino)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxylate (CID 118757313) is methyl (2S,4R)-4-(pyridine-2-carbonylamino)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(pyridine-2-carbonylamino)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(pyridine-2-carbonylamino)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccn2)CN1CCC1=C(C)CCCC1(C)C.
What is the InChIKey of methyl (2S,4R)-4-(pyridine-2-carbonylamino)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxylate?
The InChIKey is YLZFZTPDEJKBOO-XLIONFOSSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-16-8-7-11-23(2,3)18(16)10-13-26-15-17(14-20(26)22(28)29-4)25-21(27)19-9-5-6-12-24-19/h5-6,9,12,17,20H,7-8,10-11,13-15H2,1-4H3,(H,25,27)/t17-,20+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(pyridine-2-carbonylamino)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(pyridine-2-carbonylamino)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxylate has a molecular weight of 399.54 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(pyridine-2-carbonylamino)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 118757313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).